============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 23 0.900 49.895 42.332 24.920 -99.200 -91.000 PHE 25 1.000 53.956 41.375 34.445 -99.200 -91.000 PHE 36 1.000 60.414 33.637 64.734 -99.200 -91.000 PHE 54 1.000 49.112 43.146 34.412 -99.200 -91.000 TYR 56 0.840 51.306 46.162 41.165 -99.200 -91.000 PHE 63 1.000 54.918 41.530 42.992 -99.200 -91.000 PHE 67 1.000 58.499 37.643 55.674 -99.200 -91.000 TYR 70 0.840 52.402 28.134 60.381 -99.200 -91.000 TYR 77 0.840 56.503 22.084 53.873 -99.200 -91.000 PHE 78 1.000 54.782 27.459 54.401 -99.200 -91.000 PHE 82 1.000 63.499 29.941 54.131 -99.200 -91.000 TYR 86 0.840 58.576 28.427 51.045 -99.200 -91.000 TRP 88 1.040 55.047 30.431 46.655 -99.200 -91.000 TRP6 88 1.020 53.786 31.434 44.919 -99.200 -91.000 TYR 94 0.840 41.752 36.132 38.910 -99.200 -91.000 TYR 113 0.840 63.161 34.793 54.546 -99.200 -91.000 TYR 115 0.840 60.132 36.571 48.269 -99.200 -91.000 PHE 119 1.000 50.593 36.907 37.455 -99.200 -91.000 PHE 124 1.000 43.095 37.691 33.967 -99.200 -91.000 TRP 138 1.040 43.811 40.106 46.047 -99.200 -91.000 TRP6 138 1.020 42.639 38.483 44.782 -99.200 -91.000 TYR 146 0.840 44.864 20.019 51.224 -99.200 -91.000 HIS 167 0.900 32.926 41.225 47.595 -99.200 -91.000 TYR 168 0.840 37.239 38.857 38.405 -99.200 -91.000 PHE 172 1.000 44.673 33.262 45.016 -99.200 -91.000 TYR 176 0.840 52.323 26.893 50.164 -99.200 -91.000 TYR 187 0.840 42.327 20.626 56.295 -99.200 -91.000 HIS 188 0.900 48.665 24.457 58.819 -99.200 -91.000 PHE 189 1.000 41.078 25.479 58.991 -99.200 -91.000 HIS 192 0.900 47.285 34.117 53.671 -99.200 -91.000 HIS 193 0.900 42.855 40.832 57.636 -99.200 -91.000 HIS 199 0.900 47.669 53.339 43.543 -99.200 -91.000 TYR 203 0.840 47.675 50.609 40.959 -99.200 -91.000 HIS 209 0.900 52.554 48.015 54.545 -99.200 -91.000 HIS 211 0.900 47.067 41.362 59.383 -99.200 -91.000 HIS 215 0.900 42.513 30.010 62.034 -99.200 -91.000